Dresden 2017 – wissenschaftliches Programm
DF 9.1: Poster
Dienstag, 21. März 2017, 14:00–16:00, P1C
Wave vector dependent dielectric function and ab initio materials physics — •René Wirnata1, Ronald Starke1, Giulio Schober2, and Jens Kortus1 — 1Institut für Theoretische Physik, TU Freiberg — 2Institut für Theoretische Physik, Uni Heidelberg
We study the wave vector dependence of the dielectric function for a set of crystallographically simple materials (such as C, Si, AlP, GaAs, LiF in fcc structure). For this purpose, the FP-LAPW method in Density Functional Theory (DFT) has been combined with the Kubo formula in order to connect quantum mechanical ab initio calculations with quantities from classical electrodynamics. Conceptually, our work is motivated by the rising importance of modern microscopic approaches to electrodynamics in materials, which lead to universal though wave vector dependent response relations between different electromagnetic material properties.